12348
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
7
7
7
8
9
9
9
6
8
8
4
5
10
11
6
12
13
7
14
15
16
17
18
19
20
9
21
22
23
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
1.483
2.8873
-2.1752
-0.9114
-3.4344
0.3478
-4.6943
2.6995
3.7976
-2.1884
-2.1666
-0.8985
-0.9036
-3.4617
-3.4174
0.3609
0.3783
-4.7132
-4.7586
-5.5825
3.738
3.7204
4.7656
0.512
-1.3223
-0.3447
0.5125
0.5209
-0.3424
-0.3295
-0.1132
0.9066
-0.9824
-1.0098
1.1703
1.1777
1.1709
1.1715
-0.9801
-0.976
-0.9669
-0.9714
0.3097
1.5281
1.5211
0.3975
0.0036
-0.0059
0.028
0.0283
-0.004
0.0177
-0.0386
-0.0072
-0.0219
0.9203
-0.8442
0.9064
-0.8444
0.8783
-0.886
-0.8742
0.9119
-0.9284
0.8458
-0.0598
0.8751
-0.9223
-0.0294
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000303C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
1.5716
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18410575093464101029
12932764 1 17131819954656780369
14123238 8 18334857242560647845
14325111 11 18410575071788733027
17834076 25 18333452066753214660
190213 19 17675927594872422965
20279233 1 17821453464671924234
20645477 70 18338797819046670974
20719005 15 18410575093268844257
22485316 2 18410007745717441191
23402539 116 12829481584987654291
449060 50 18335703883398706932
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
173.48
8.73
0.97
0.6
3.76
0.11
0
-0.22
-0.14
-0.6
0
0.05
-0.01
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
311.059
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
112.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
40
44
36
67
38
68
48
62
87
2
66
74
13
30
4
58
69
64
83
5
10
45
54
56
70
35
39
3
78
7
42
49
80
60
50
41
72
59
23
43
55
75
51
84
34
33
25
6
24
85
81
57
31
32
26
65
63
86
76
61
37
27
18
22
52
47
46
79
9
20
21
53
15
16
17
82
12
11
29
8
77
71
14
19
28
73
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
5
1 -0.43
2 -0.57
6 0.28
8 0.66
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 2 acceptor
1 7 hydrophobe
9
0
0
0
0
0
0
0
1
1